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IBS-ZINC02107216

 MMsINC code: MMs01786660
Type: Ionized
Formula: C20H16NO6-
SMILES:   O1c2c(ccc(O)c2)C(=CC1=O)CC(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H17NO6/c22-14-6-7-15-13(10-19(24)27-17(15)11-14)9-18(23)21-16(20(25)26)8-12-4-2-1-3-5-12/h1-7,10-11,16,22H,8-9H2,(H,21,23)(H,25,26)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.349 g/mol  logS: -4.55879  SlogP: 0.56207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110879  Sterimol/B1: 2.37897  Sterimol/B2: 3.40254  Sterimol/B3: 3.77562
  Sterimol/B4: 9.0202  Sterimol/L: 13.5717 
 
 Surface and Volume Properties
  Accessible surface: 561.011  Positive charged surface: 302.506  Negative charged surface: 258.505  Volume: 329.875
  Hydrophobic surface: 331.993  Hydrophilic surface: 229.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01786659
IBS-ZINC02107216